286647 <common-name>2-[5-methyl-2-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-1h-pyrazol-4-yl]acetic acid</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>3069642</pubchem-id> <chemical-formula>C13H10N4O5S</chemical-formula> <weight>334.31</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-08-27T22:54:44Z</created-at> <updated-at type="dateTime">2026-08-27T22:54:44Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CC1=C(C(=O)N(N1)C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])CC(=O)O</moldb-smiles> <moldb-formula>C13H10N4O5S</moldb-formula> <moldb-inchi>InChI=1S/C13H10N4O5S/c1-6-8(5-11(18)19)12(20)16(15-6)13-14-9-3-2-7(17(21)22)4-10(9)23-13/h2-4,15H,5H2,1H3,(H,18,19)</moldb-inchi> <moldb-inchikey>IWAIQFVXTQHMFX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">334.0371906</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.9</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM282540</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>2-[5-methyl-2-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-1h-pyrazol-4-yl]acetic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Benzothiazoles</klass> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0238446</sync-id> <structure-inchikey>IWAIQFVXTQHMFX-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4000100000000000800000000000000100002000000000000000000000000800000000000020040000000000002004000000000000000000000000000080000000000004000000000000000000000020000010000800001800000000400000000000010000000200000000100400000020000100000040000000000000000000000040000000004000200000000000000000001000000000000000000020000000000000020000000001080000000000000000000000000000000000000000000000000000004000000000000000040000020000042100400200000000000000420000000801000040000000000400000800001000000000000000022000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������@(������@(������@(�������(������@(������@8�������@(������@(������@(������@(������@(������@h�������@(������@h�������@h������� *��������(������ *���ÿ����`�������(�������(�������h������������h���h���(���h���h��� ��h�� h� h� �h� �h�� h� �h���h� � ��(��� ��������(��� ��h���h�� h�B�������������� �� �� ����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:00:15Z</structure-indexed-at> </compound>